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Geometry for CH3CHClCH2CH3 (Butane, 2-chloro-) 1A C1

1910171554
InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3 INChIKey=BSPCSKHALVHRSR-UHFFFAOYSA-N

G2
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
C1 -1.3421 1.4407 -0.0092
H2 -1.5099 1.4420 -1.0890
H3 -2.2872 1.2131 0.4877
H4 -1.0202 2.4413 0.2956
C5 -0.2722 0.4299 0.3584
H6 -0.1322 0.4074 1.4432
Cl7 -0.8567 -1.2213 -0.0698
C8 1.0588 0.7056 -0.3229
H9 1.3202 1.7476 -0.0981
H10 0.9149 0.6420 -1.4073
C11 2.1930 -0.2106 0.1174
H12 2.3471 -0.1472 1.1988
H13 1.9777 -1.2505 -0.1347
H14 3.1285 0.0721 -0.3722
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 Cl7 C8 H9 H10 C11 H12 H13 H14
C1 1.0928 1.0918 1.0944 1.5171 2.1543 2.7065 2.5305 2.6814 2.7725 3.9038 4.1941 4.2754 4.6895
H2 1.0928 1.7727 1.7764 2.1567 3.0627 2.9255 2.7798 3.0140 2.5731 4.2305 4.7577 4.5082 4.8893
H3 1.0918 1.7727 1.7750 2.1658 2.4913 2.8781 3.4801 3.6935 3.7644 4.7155 4.8819 4.9645 5.6011
H4 1.0944 1.7764 1.7750 2.1470 2.4985 3.6844 2.7781 2.4726 3.1436 4.1700 4.3422 4.7752 4.8240
C5 1.5171 2.1567 2.1658 2.1470 1.0940 1.8031 1.5205 2.1167 2.1383 2.5584 2.8106 2.8511 3.4967
H6 2.1543 3.0627 2.4913 2.4985 1.0940 2.3381 2.1509 2.5062 3.0458 2.7470 2.5523 3.1129 3.7470
Cl7 2.7065 2.9255 2.8781 3.6844 1.8031 2.3381 2.7288 3.6816 2.8982 3.2182 3.6093 2.8353 4.2008
C8 2.5305 2.7798 3.4801 2.7781 1.5205 2.1509 2.7288 1.0976 1.0958 1.5230 2.1685 2.1693 2.1650
H9 2.6814 3.0140 3.6935 2.4726 2.1167 2.5062 3.6816 1.0976 1.7609 2.1547 2.5153 3.0696 2.4805
H10 2.7725 2.5731 3.7644 3.1436 2.1383 3.0458 2.8982 1.0958 1.7609 2.1645 3.0766 2.5161 2.5093
C11 3.9038 4.2305 4.7155 4.1700 2.5584 2.7470 3.2182 1.5230 2.1547 2.1645 1.0942 1.0914 1.0931
H12 4.1941 4.7577 4.8819 4.3422 2.8106 2.5523 3.6093 2.1685 2.5153 3.0766 1.0942 1.7697 1.7682
H13 4.2754 4.5082 4.9645 4.7752 2.8511 3.1129 2.8353 2.1693 3.0696 2.5161 1.0914 1.7697 1.7692
H14 4.6895 4.8893 5.6011 4.8240 3.4967 3.7470 4.2008 2.1650 2.4805 2.5093 1.0931 1.7682 1.7692
Maximum atom distance is 5.6011Å between atoms H3 and H14.
picture of Butane, 2-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.